ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C19H31N3O2 — CID 146040266

IUPACethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCc1ncc(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)OCC)C3)[nH]1
InChIInChI=1S/C19H31N3O2/c1-4-7-8-17-20-12-14(21-17)13-22-15-9-10-16(22)19(5-2,11-15)18(23)24-6-3/h12,15-16H,4-11,13H2,1-3H3,(H,20,21)/t15-,16+,19+/m0/s1
InChIKeyXTHIXPIKTMXHNR-FRQCXROJSA-N
MW333.48 g/mol
LogP3.45
Rot. Bonds8

About ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146040266) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146040266
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Nameethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCc1ncc(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)OCC)C3)[nH]1
InChIInChI=1S/C19H31N3O2/c1-4-7-8-17-20-12-14(21-17)13-22-15-9-10-16(22)19(5-2,11-15)18(23)24-6-3/h12,15-16H,4-11,13H2,1-3H3,(H,20,21)/t15-,16+,19+/m0/s1
InChIKeyXTHIXPIKTMXHNR-FRQCXROJSA-N
XLogP3.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 16189139
(3S*,4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-propyl-3-pyrrolidinecarboxylic acid
CID 72916874
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
CID 42511158
6-[6-(2-hexyldecanoyloxy)hexyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]hexyl 2-hexyldecanoate
CID 170019269
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 26880952
ethyl 1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 26880954
7-(1H-imidazol-5-ylmethylcarbamoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65680122
ethyl 3-(1H-imidazol-5-ylmethylamino)cyclohexane-1-carboxylate
CID 116494962
methyl (3aS,7aS)-2-(1H-imidazol-5-ylmethyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylate
CID 121544264
rel-(1S,2S,4R)-2-ethyl-N-[2-(1H-imidazol-4-yl)ethyl]-7-(tetrahydro-2H-pyran-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135119568
ethyl rel-(1R,2R,4S)-7-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146042472
ethyl rel-(1R,2R,4S)-2-ethyl-7-[(4-methyl-1H-imidazol-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146046426

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 146040266) is ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCCCc1ncc(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)OCC)C3)[nH]1.
What is the InChIKey of ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XTHIXPIKTMXHNR-FRQCXROJSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-7-8-17-20-12-14(21-17)13-22-15-9-10-16(22)19(5-2,11-15)18(23)24-6-3/h12,15-16H,4-11,13H2,1-3H3,(H,20,21)/t15-,16+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146040266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).